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	hartrees
Energy at 0K	-2690.339335
Energy at 298.15K	-2690.349812
HF Energy	-2690.339335
Nuclear repulsion energy	249.901274

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3196	3048	27.98
2	A'	3170	3024	17.72
3	A'	3153	3007	7.43
4	A'	3075	2932	27.27
5	A'	1548	1476	12.93
6	A'	1540	1468	11.64
7	A'	1474	1405	8.75
8	A'	1283	1223	40.39
9	A'	1217	1160	45.89
10	A'	1081	1031	8.67
11	A'	924	881	8.58
12	A'	538	513	22.49
13	A'	403	384	2.05
14	A'	293	280	3.35
15	A'	268	256	0.82
16	A"	3188	3041	10.94
17	A"	3158	3011	3.57
18	A"	3071	2929	11.73
19	A"	1530	1459	0.51
20	A"	1526	1455	5.28
21	A"	1459	1391	19.95
22	A"	1395	1330	2.32
23	A"	1190	1135	2.92
24	A"	989	943	0.10
25	A"	982	937	3.14
26	A"	289	276	1.00
27	A"	245	234	0.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.470	-0.935	0.000
Br2	-0.067	1.011	0.000
H3	1.558	-0.888	0.000
C4	-0.067	-1.551	1.271
C5	-0.067	-1.551	-1.271
H6	-1.158	-1.513	1.286
H7	0.242	-2.600	1.335
H8	0.305	-1.029	2.154
H9	-1.158	-1.513	-1.286
H10	0.242	-2.600	-1.335
H11	0.305	-1.029	-2.154

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		2.0192	1.0892	1.5114	1.5114	2.1538	2.1458	2.1619	2.1538	2.1458	2.1619
Br2	2.0192		2.4999	2.8605	2.8605	3.0360	3.8623	2.9900	3.0360	3.8623	2.9900
H3	1.0892	2.4999		2.1675	2.1675	3.0698	2.5383	2.4957	3.0698	2.5383	2.4957
C4	1.5114	2.8605	2.1675		2.5427	1.0919	1.0952	1.0904	2.7802	2.8262	3.4843
C5	1.5114	2.8605	2.1675	2.5427		2.7802	2.8262	3.4843	1.0919	1.0952	1.0904
H6	2.1538	3.0360	3.0698	1.0919	2.7802		1.7733	1.7688	2.5711	3.1636	3.7686
H7	2.1458	3.8623	2.5383	1.0952	2.8262	1.7733		1.7721	3.1636	2.6696	3.8261
H8	2.1619	2.9900	2.4957	1.0904	3.4843	1.7688	1.7721		3.7686	3.8261	4.3070
H9	2.1538	3.0360	3.0698	2.7802	1.0919	2.5711	3.1636	3.7686		1.7733	1.7688
H10	2.1458	3.8623	2.5383	2.8262	1.0952	3.1636	2.6696	3.8261	1.7733		1.7721
H11	2.1619	2.9900	2.4957	3.4843	1.0904	3.7686	3.8261	4.3070	1.7688	1.7721

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.617	C1	C4	H7	109.786
C1	C4	H8	111.355	C1	C5	H9	110.617
C1	C5	H10	109.786	C1	C5	H11	111.355
Br2	C1	H3	102.953	Br2	C1	C4	107.355
Br2	C1	C5	107.355	H3	C1	C4	111.887
H3	C1	C5	111.887	C4	C1	C5	114.522
H6	C4	H7	108.350	H6	C4	H8	108.295
H7	C4	H8	108.354	H9	C5	H10	108.350
H9	C5	H11	108.295	H10	C5	H11	108.354

All results from a given calculation for CH₃CHBrCH₃ (i-propyl bromide)

using model chemistry: B1B95/6-31G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.407
2	Br	-0.026
3	H	0.224
4	C	-0.424
5	C	-0.424
6	H	0.179
7	H	0.167
8	H	0.183
9	H	0.179
10	H	0.167
11	H	0.183

	x	y	z	Total
	0.519	-2.499	0.000	2.552
CHELPG
AIM
ESP

	x	y	z
x	5.073	-0.600	0.000
y	-0.600	8.839	0.000
z	0.000	0.000	5.695

<r²>	156.988
(<r²>)^1/2	12.529

All results from a given calculation for CH3CHBrCH3 (i-propyl bromide)

using model chemistry: B1B95/6-31G

States and conformations

All results from a given calculation for CH₃CHBrCH₃ (i-propyl bromide)